4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile

C23H19ClFN7O — CID 138745506

IUPAC4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CC[C@H](N)C4)c3Cl)cc2n1
InChIInChI=1S/C23H19ClFN7O/c1-30-11-15-4-5-17(9-19(15)29-30)32-21(24)20(23(33)31-7-6-16(27)12-31)28-22(32)13-2-3-14(10-26)18(25)8-13/h2-5,8-9,11,16H,6-7,12,27H2,1H3/t16-/m0/s1
InChIKeyCRSJJRAENSKESZ-INIZCTEOSA-N
MW463.90 g/mol
LogP3.26
Rot. Bonds3

About 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138745506) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID138745506
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CC[C@H](N)C4)c3Cl)cc2n1
InChIInChI=1S/C23H19ClFN7O/c1-30-11-15-4-5-17(9-19(15)29-30)32-21(24)20(23(33)31-7-6-16(27)12-31)28-22(32)13-2-3-14(10-26)18(25)8-13/h2-5,8-9,11,16H,6-7,12,27H2,1H3/t16-/m0/s1
InChIKeyCRSJJRAENSKESZ-INIZCTEOSA-N
XLogP3.26
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745496
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-5-(2-methylindazol-5-yl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 122629362
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
CID 135326419
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
CID 140910059
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626702

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile (CID 138745506) is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile is Cn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CC[C@H](N)C4)c3Cl)cc2n1.
What is the InChIKey of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is CRSJJRAENSKESZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c1-30-11-15-4-5-17(9-19(15)29-30)32-21(24)20(23(33)31-7-6-16(27)12-31)28-22(32)13-2-3-14(10-26)18(25)8-13/h2-5,8-9,11,16H,6-7,12,27H2,1H3/t16-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 463.90 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).